Interfacial topography and properties of graphene sheets on different reconstructed silicon surfaces

Graphene growth on a substrate has been widely investigated due to its broad application potential. Previous studies have found that the properties of graphene depend on its underlying substrate and their interaction. However, the dynamic behavior of the interfacial structure as a function of temperature has not been investigated, as well as the interfacial structure related to its mechanical properties. In this work, molecular dynamics has been employed to study the topographic characteristics and intrinsic mechanical properties of graphene when attached to a reconstructed silicon surface. The fitness between the interfacial structures plays an important role in stabilizing the attached graphene and forming pattern. The degree of planarity of the attached graphene determines the magnitude of the residual stress, while temperature affects atomic bonding and varies this residual stress. Findings suggest that the different pairings between graphene and surface structures significantly affects the topographic characteristics, residual stress, and interaction strength of the graphene sheet, which would further change the electronic properties of its application.